Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T63068 Target Info
Target Name Serum albumin (ALB)
Synonyms Serum albumin
Target Type Successful Target
Gene Name ALB
UniProt ID
ALBU_HUMAN
Ligand General Information  Top
Ligand Name Aripiprazole Ligand Info
Canonical SMILES C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
InChI 1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey CEUORZQYGODEFX-UHFFFAOYSA-N
PubChem Compound ID 60795
Drug Binding Sites of Target  Top
PDB ID: 6A7P      Human serum albumin complexed with aripiprazole
Method X-ray diffraction Resolution 2.28 Å Mutation No [1]
PDB Sequence
KSEVAHRFKD
13
LGEENFKALV
23
LIAFAQYLQQ
33
CPFEDHVKLV
43
NEVTEFAKTC
53

VADESAENCD
63
KSLHTLFGDK
73
LCTVGEMADC
90
CAKQEPERNE
100
CFLQHKDDNP
110

NLPRLVRPEV
120
DVMCTAFHDN
130
EETFLKKYLY
140
EIARRHPYFY
150
APELLFFAKR
160

YKAAFTECCQ
170
AADKAACLLP
180
KLDELRDEGK
190
ASSAKQRLKC
200
ASLQKFGERA
210

FKAWAVARLS
220
QRFPKAEFAE
230
VSKLVTDLTK
240
VHTECCHGDL
250
LECADDRADL
260

AKYICENQDS
270
ISSKLKECCE
280
KPLLEKSHCI
290
AEVENDEMPA
300
DLPSLAVESK
313

DVCKNYAEAK
323
DVFLGMFLYE
333
YARRHPDYSV
343
VLLLRLAKTY
353
ETTLEKCCAA
363

ADPHECYAKV
373
FDEFKPLVEE
383
PQNLIKQNCE
393
LFEQLGEYKF
403
QNALLVRYTK
413

KVPQVSTPTL
423
VEVSRNLGKV
433
GSKCCKHPEA
443
KRMPCAEDYL
453
SVVLNQLCVL
463

HEKTPVSDRV
473
TKCCTESLVN
483
RRPCFSALEV
493
DETYVPKEFN
503
AETFTFHADI
513

CTLSEKERQI
523
KKQTALVELV
533
KHKPKATKEQ
543
LKAVMDDFAA
553
FVEKCCKADD
563

KETCFAEEGK
573
Residue
Distance (Å)
LEU387
3.753
ILE388
3.494
ASN391
3.255
CYS392
3.564
PHE395
4.185
PHE403
3.351
TYR411
3.195
LYS414
3.499
VAL415
3.890
VAL418
4.160
THR422
3.622
LEU423
3.578
VAL426
3.279
Residue
Distance (Å)
SER427
4.465
LEU430
3.813
VAL433
4.043
GLY434
3.859
CYS438
3.931
ALA449
4.470
LEU453
3.562
LEU457
4.527
LEU460
3.421
ARG485
3.943
PHE488
3.380
SER489
3.266
LEU491
4.088
PDB ID: 7VR9      Crystal structure of human serum albumin complex with aripiprazole and myristic acid
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
HKSEVAHRFK
12
DLGEENFKAL
22
VLIAFAQYLQ
32
QCPFEDHVKL
42
VNEVTEFAKT
52

CVADESAENC
62
DKSLHTLFGD
72
KLCTVATLRE
82
TYGEMADCCA
92
KQEPERNECF
102

LQHKDDNPNL
112
PRLVRPEVDV
122
MCTAFHDNEE
132
TFLKKYLYEI
142
ARRHPYFYAP
152

ELLFFAKRYK
162
AAFTECCQAA
172
DKAACLLPKL
182
DELRDEGKAS
192
SAKQRLKCAS
202

LQKFGERAFK
212
AWAVARLSQR
222
FPKAEFAEVS
232
KLVTDLTKVH
242
TECCHGDLLE
252

CADDRADLAK
262
YICENQDSIS
272
SKLKECCEKP
282
LLEKSHCIAE
292
VENDEMPADL
302

PSLAADFVES
312
KDVCKNYAEA
322
KDVFLGMFLY
332
EYARRHPDYS
342
VVLLLRLAKT
352

YETTLEKCCA
362
AADPHECYAK
372
VFDEFKPLVE
382
EPQNLIKQNC
392
ELFEQLGEYK
402

FQNALLVRYT
412
KKVPQVSTPT
422
LVEVSRNLGK
432
VGSKCCKHPE
442
AKRMPCAEDY
452

LSVVLNQLCV
462
LHEKTPVSDR
472
VTKCCTESLV
482
NRRPCFSALE
492
VDETYVPKEF
502

NAETFTFHAD
512
ICTLSEKERQ
522
IKKQTALVEL
532
VKHKPKATKE
542
QLKAVMDDFA
552

AFVEKCCDKE
565
TCFAEEGKKL
575
VAASQAAL
Residue
Distance (Å)
ARG114
4.203
LEU115
2.911
VAL116
3.950
ARG117
3.454
PRO118
3.870
MET123
3.896
PHE134
4.290
TYR138
2.903
ILE142
3.669
HIS146
3.479
PHE149
3.892
Residue
Distance (Å)
LEU154
3.911
PHE157
3.071
TYR161
2.924
PHE165
3.960
LEU182
4.003
LEU185
4.269
ARG186
3.711
GLY189
3.430
LYS190
4.165
SER193
4.168
References  Top
REF 1 Analysis of the Binding of Aripiprazole to Human Serum Albumin: The Importance of a Chloro-Group in the Chemical Structure. ACS Omega. 2018 Oct 31;3(10):13790-13797.
REF 2 Effects of Myristate on the Induced Circular Dichroism Spectra of Aripiprazole Bound to Human Serum Albumin: A Structural-Chemical Investigation. doi:10.1021/acsomega.1c06220.

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